3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-(propan-2-yloxy)-2-propyl-4H-chromen-4-one

• ChemBase ID: 180604
• Molecular Formular: C26H30O5
• Molecular Mass: 422.5134
• Monoisotopic Mass: 422.20932406
• SMILES: c1(c(=O)c2c(oc1CCC)cc(c(c2)CC)OC(C)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CCCc1oc2cc(OC(C)C)c(cc2c(=O)c1c1ccc2c(c1)OCCCO2)CC
• InChI: InChI=1S/C26H30O5/c1-5-8-21-25(18-9-10-20-24(14-18)29-12-7-11-28-20)26(27)19-13-17(6-2)22(30-16(3)4)15-23(19)31-21/h9-10,13-16H,5-8,11-12H2,1-4H3
• InChIKey: DHCRHJWVABIBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-(propan-2-yloxy)-2-propyl-4H-chromen-4-one
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-6-ethyl-7-isopropoxy-2-propylchromen-4-one

Database IDs

• PubChem SID: 164236514
• PubChem CID: 1714567

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.6535263
• LogD (pH = 7.4): 5.6535263
• Log P: 5.6535263
• Molar Refractivity: 121.7799 cm^3
• Polarizability: 46.744705 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds